Programs
Programs
OpenMX+ESM
- OpenMX (Open source package for Material eXplorer)
Please visit OpenMX website to download.
SIESTA+ESM
SIESTA+ESM is the ESM implementation on SIESTA program. SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is both a method and its computer program implementation, to perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. We have implimented SIESTA+ESM by modifying the poisson solver available in SIESTA.
You may able to simulate following boundary conditions with SIESTA+ESM:
- 0.) pbc for the original periodic boundary condition (default option)
- 1.) bc1 for vacuum/slab/vacuum system
- 2.) bc2 for metal/slab/metal system
- 3.) bc3 for vacuum/slab/metal system
- You can calculate the polarized surface without dipole correction using bc1.
- Utilize MPI feature of SIESTA to simulate a large system.
Download SIESTA+ESM
STATE+ESM
- STATE (Simulation Tool for Atom Technology)
Y. Morikawa, K. Iwata, K. Terakura, Appl. Surf. Sci. 169-170, 11 (2000)
STATE program is available only for internal use for original developers and collaborators. Few months visiting for training is required.
TAPP+ESM
- TAPP (Tokyo Ab-initio Program Package)
M. Tsukada et al.: Computer Program Package TAPP (University of Tokyo, Tokyo, Japan, 1983-2004).
J. Yamauchi, M. Tsukada, S. Watanabe and O. Sugino, Phys. Rev. B 54, 5586 (1996)
TAPP program is available only for internal use for original developers and collaborators.
